4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide

C25H24ClN3O5 — CID 25496730

IUPAC4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc4c(cc3Cl)OCCCO4)cc2)cc1
InChIInChI=1S/C25H24ClN3O5/c1-32-19-9-7-18(8-10-19)29-25(31)16-3-5-17(6-4-16)28-24(30)15-27-21-14-23-22(13-20(21)26)33-11-2-12-34-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyCPJCXCLMZJBINS-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.81
Rot. Bonds7

About 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide

4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 25496730) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID25496730
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc4c(cc3Cl)OCCCO4)cc2)cc1
InChIInChI=1S/C25H24ClN3O5/c1-32-19-9-7-18(8-10-19)29-25(31)16-3-5-17(6-4-16)28-24(30)15-27-21-14-23-22(13-20(21)26)33-11-2-12-34-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyCPJCXCLMZJBINS-UHFFFAOYSA-N
XLogP4.81
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 37223692
N-(4-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816512
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
4-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4879754
4-[(2-anilino-2-oxoethyl)amino]-N-(4-methoxyphenyl)benzamide
CID 9083996
2-(2-chloro-5-methoxyanilino)-N-phenylacetamide
CID 47408313
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-(3,4-dihydro-2H-chromen-6-yl)-4-methoxybenzamide
CID 110726170
N-(4-methoxyphenyl)-4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzamide
CID 37475742
4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide
CID 9083988
4-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54814140
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide (CID 25496730) is 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc4c(cc3Cl)OCCCO4)cc2)cc1.
What is the InChIKey of 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is CPJCXCLMZJBINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-32-19-9-7-18(8-10-19)29-25(31)16-3-5-17(6-4-16)28-24(30)15-27-21-14-23-22(13-20(21)26)33-11-2-12-34-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 481.94 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 25496730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).